The CP2K project : input section KE_GGA

Section KE_GGA

Index of all sections. This section is located at __ROOT__%ATOM%METHOD%XC%XC_FUNCTIONAL%KE_GGA.

Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
activates the functional
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
FUNCTIONAL
FUNCTIONAL LLP
Which one of the KE_GGA functionals should be used
This optional keyword expects a keyword. Default value: OL1
valid keywords: OL1, OL2, LLP, PW86, PW91, LC, T92, PBE


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